2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide

C32H31N3O2S — CID 175679544

IUPAC2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide
SMILESCC#Cc1ccc(-c2cc(C3(NC(=O)c4cc(OC[C@@H]5CCN5C)ccc4C)CC3)c3cccnc3c2)s1
InChIInChI=1S/C32H31N3O2S/c1-4-6-25-10-11-30(38-25)22-17-28(26-7-5-15-33-29(26)18-22)32(13-14-32)34-31(36)27-19-24(9-8-21(27)2)37-20-23-12-16-35(23)3/h5,7-11,15,17-19,23H,12-14,16,20H2,1-3H3,(H,34,36)/t23-/m0/s1
InChIKeyDZFSHMNYCYCONT-QHCPKHFHSA-N
MW521.69 g/mol
LogP6.15
Rot. Bonds7

About 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide

2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide (PubChem CID 175679544) has the molecular formula C32H31N3O2S and a molecular weight of 521.69 g/mol. Its IUPAC name is 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide.

Molecular Properties

Compound Name2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide
PubChem CID175679544
Molecular FormulaC32H31N3O2S
Molecular Weight521.69 g/mol
Exact Mass521.21
IUPAC Name2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide
SMILESCC#Cc1ccc(-c2cc(C3(NC(=O)c4cc(OC[C@@H]5CCN5C)ccc4C)CC3)c3cccnc3c2)s1
InChIInChI=1S/C32H31N3O2S/c1-4-6-25-10-11-30(38-25)22-17-28(26-7-5-15-33-29(26)18-22)32(13-14-32)34-31(36)27-19-24(9-8-21(27)2)37-20-23-12-16-35(23)3/h5,7-11,15,17-19,23H,12-14,16,20H2,1-3H3,(H,34,36)/t23-/m0/s1
InChIKeyDZFSHMNYCYCONT-QHCPKHFHSA-N
XLogP6.15
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide?
The IUPAC name of 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide (CID 175679544) is 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide.
What is the SMILES notation for 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide?
The canonical SMILES for 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide is CC#Cc1ccc(-c2cc(C3(NC(=O)c4cc(OC[C@@H]5CCN5C)ccc4C)CC3)c3cccnc3c2)s1.
What is the InChIKey of 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide?
The InChIKey is DZFSHMNYCYCONT-QHCPKHFHSA-N. The full InChI is InChI=1S/C32H31N3O2S/c1-4-6-25-10-11-30(38-25)22-17-28(26-7-5-15-33-29(26)18-22)32(13-14-32)34-31(36)27-19-24(9-8-21(27)2)37-20-23-12-16-35(23)3/h5,7-11,15,17-19,23H,12-14,16,20H2,1-3H3,(H,34,36)/t23-/m0/s1.
What are the key properties of 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide?
2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide has a molecular weight of 521.69 g/mol, XLogP of 6.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-[[(2S)-1-methylazetidin-2-yl]methoxy]-N-[1-[7-(5-prop-1-ynylthiophen-2-yl)quinolin-5-yl]cyclopropyl]benzamide is sourced from PubChem (CID 175679544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).